def test_stog_add_dataset_default_reciprocal_space_function(self):
# Checks the default reciprocal space function is S(Q) and the index is
# set
stog = StoG()
index = 300
info = {'data': pd.DataFrame({'x': self.q, 'y': self.sq})}
stog.add_dataset(info, index=index)
self.assertEqual(list(stog.df_individuals.columns.values),
['S(Q)_%d' % index])
def test_stog_add_dataset_wrong_reciprocal_space_function_exception(self):
# Check qmin and qmax apply cropping
stog = StoG()
index = 0
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.sq
}),
'ReciprocalFunction': 'ABCDEFG(Q)'
}
with self.assertRaises(ValueError):
stog.add_dataset(info, index=index)
def test_stog_add_dataset_qmin_qmax_crop(self):
# Check qmin and qmax apply cropping
stog = StoG()
index = 0
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.sq
}),
'ReciprocalFunction': 'S(Q)'
}
stog.qmin = 1.5
stog.qmax = 12.0
stog.add_dataset(info, index=index)
self.assertEqual(stog.df_individuals.iloc[0].name, stog.qmin)
self.assertEqual(stog.df_individuals.iloc[-1].name, stog.qmax)
def test_stog_add_dataset_xoffset(self):
# Offset Q from 1.96 -> 2.14
stog = StoG()
index = 0
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.sq
}),
'ReciprocalFunction': 'S(Q)',
'X': {
'Offset': 0.2
}
}
stog.add_dataset(info, index=index)
self.assertEqual(stog.df_individuals.iloc[self.first].name, 2.14)
def test_stog_add_dataset_yoffset(self):
# Offset S(Q) and make sure it does not equal original target values
stog = StoG()
index = 0
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.sq
}),
'ReciprocalFunction': 'S(Q)',
'Y': {
'Offset': 2.0
}
}
stog.add_dataset(info, index=index)
self.assertNotEqual(
stog.df_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0])
self.assertNotEqual(
stog.df_sq_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0])
def test_stog_add_dataset(self):
# Number of decimal places for precision
places = 5
# Initialize with material info for Argon
stog = StoG(
**{
'<b_coh>^2': self.kwargs['<b_coh>^2'],
'<b_tot^2>': self.kwargs['<b_tot^2>']
})
# Add the S(Q) data set and check values against targets
index = 0
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.sq
}),
'ReciprocalFunction': 'S(Q)'
}
stog.add_dataset(info, index=index)
self.assertEqual(stog.df_individuals.iloc[self.first].name,
self.reciprocal_xtarget)
self.assertAlmostEqual(stog.df_individuals.iloc[self.first]['S(Q)_%d' %
index],
self.sq_target[0],
places=places)
self.assertAlmostEqual(
stog.df_sq_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0],
places=places)
# Add the Q[S(Q)-1] data set and check values for it and S(Q) against
# targets
index = 1
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.fq
}),
'ReciprocalFunction': 'Q[S(Q)-1]'
}
stog.add_dataset(info, index=index)
self.assertAlmostEqual(
stog.df_individuals.iloc[self.first]['Q[S(Q)-1]_%d' % index],
self.fq_target[0],
places=places)
self.assertAlmostEqual(
stog.df_sq_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0],
places=places)
# Add the FK(Q) data set and check values for it and S(Q) against
# targets
index = 2
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.fq_keen
}),
'ReciprocalFunction': 'FK(Q)'
}
stog.add_dataset(info, index=index)
self.assertAlmostEqual(
stog.df_individuals.iloc[self.first]['FK(Q)_%d' % index],
self.fq_keen_target[0],
places=places)
self.assertAlmostEqual(
stog.df_sq_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0],
places=places)
# Add the DCS(Q) data set and check values for it and S(Q) against
# targets
index = 3
info = {
'data': pd.DataFrame({
'x': self.q,
'y': self.dcs
}),
'ReciprocalFunction': 'DCS(Q)'
}
stog.add_dataset(info, index=index)
self.assertAlmostEqual(
stog.df_individuals.iloc[self.first]['DCS(Q)_%d' % index],
self.dcs_target[0],
places=places)
self.assertAlmostEqual(
stog.df_sq_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0],
places=places)
